2-Naphthyl benzoate

Introduction

CAS No. :	93-44-7	MDL No. :	MFCD00014320
Formula :	C17H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWJIJRSTYFPKGD-UHFFFAOYSA-N
M.W :	248.28	Pubchem ID :	66734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.35
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.91

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00668 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00544 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.000129 mg/ml ; 0.00000052 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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